Information card for entry 1574150

Structure parameters

• Formula: C57 H77 K N O6 P
• Calculated formula: C57 H77 K N O6 P
• SMILES: P(=C=N[K]12345[O]6CC[O]3CC[O]4CC[O]5CC[O]1CC[O]2CC6)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Coordination isomerism in dioxophosphorane cyanides
• Authors of publication: Nasrullah, Ayu Afiqah; Zander, Edgar; Dankert, Fabian; Petrov, Andrey; Surkau, Jonas; Baráth, Eszter; Hering-Junghans, Christian
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6909 - 6917
• a: 13.0425 ± 0.0011 Å
• b: 14.2978 ± 0.0012 Å
• c: 15.5953 ± 0.0013 Å
• α: 95.495 ± 0.002°
• β: 99.469 ± 0.002°
• γ: 108.484 ± 0.002°
• Cell volume: 2686.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No